ACCESSION: MSBNK-CASMI_2016-SM884952
RECORD_TITLE: Fipronil desulfinyl; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 8849
CH$NAME: Fipronil desulfinyl
CH$NAME: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazole-3-carbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H4Cl2F6N4
CH$EXACT_MASS: 387.97172
CH$SMILES: NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)C(F)(F)F
CH$IUPAC: InChI=1S/C12H4Cl2F6N4/c13-5-1-4(11(15,16)17)2-6(14)9(5)24-10(22)8(12(18,19)20)7(3-21)23-24/h1-2H,22H2
CH$LINK: CAS
205650-65-3
CH$LINK: CHEBI
83489
CH$LINK: PUBCHEM
CID:22673275
CH$LINK: INCHIKEY
JWKXVHLIRTVXLD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
11542895
CH$LINK: COMPTOX
DTXSID0043719
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.129 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 386.9645
MS$FOCUSED_ION: PRECURSOR_M/Z 386.9644
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0udi-0019000000-352d9e513b6acb15b4cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
135.0112 C5FN4- 3 135.0112 -0.26
193.0019 C9F3N2- 1 193.0019 -0.17
203.9833 C8H2ClF3N- 2 203.9833 -0.15
227.0175 C11HF2N4- 2 227.0175 -0.06
228.9786 C9HClF3N2- 1 228.9786 0.25
236.9849 C8H2ClF4N2- 1 236.9848 0.33
243.9897 C9H2ClF3N3- 1 243.9895 1.08
246.0157 C11HF3N4- 1 246.0159 -0.86
261.9809 C9HClF4N3- 1 261.9801 3.17
274.9881 C10H2ClF4N3- 1 274.9879 0.96
276.0062 C12F4N4- 1 276.0065 -0.79
278.9753 C10HClF5N2- 1 278.9754 -0.27
281.9926 C11H2ClF3N4- 1 281.9926 -0.02
295.0047 C12F5N4- 1 295.0049 -0.66
296.0125 C12HF5N4- 1 296.0127 -0.71
298.9816 C10H2ClF6N2- 1 298.9816 0
305.9863 C11H2ClF5N3- 1 305.9863 0.19
310.9752 C12ClF4N4- 1 310.9753 -0.23
316.019 C12H2F6N4- 1 316.0189 0.19
324.9848 C11H2ClF6N3- 1 324.9847 0.23
330.9817 C12HClF5N4- 1 330.9815 0.35
349.9799 C12HClF6N4- 1 349.9799 -0.1
350.9878 C12H2ClF6N4- 1 350.9878 0.03
386.9645 C12H3Cl2F6N4- 1 386.9644 0.21
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
135.0112 476445 8
193.0019 98602.8 1
203.9833 1704225.4 31
227.0175 107711 1
228.9786 550114.2 10
236.9849 771373.6 14
243.9897 113155 2
246.0157 95230.4 1
261.9809 373502.6 6
274.9881 153163 2
276.0062 165514.2 3
278.9753 102822.9 1
281.9926 7952717.5 144
295.0047 704547.7 12
296.0125 320609.2 5
298.9816 133857.7 2
305.9863 1530971.1 27
310.9752 539757.1 9
316.019 480242 8
324.9848 1955194.6 35
330.9817 2692479.8 48
349.9799 144079.7 2
350.9878 54894236 999
386.9645 801226.6 14
//
